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MMsINC code: MMs01059960

Type: Neutral
Formula: C₂₂H₃₃N₃O

SMILES:

O=C(NCCCN1CCCCC1C)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C22H33N3O/c1-5-25-18(4)17(3)20-15-19(10-11-21(20)25)22(26)23-12-8-14-24-13-7-6-9-16(24)2/h10-11,15-16H,5-9,12-14H2,1-4H3,(H,23,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2216 kcal/mol

Physical Properties
Molecular Weight: 355.526 g/mol	logS: -3.69701	SlogP: 4.53874	Reactive groups: 0

Topological Properties
Globularity: 0.0215964	Sterimol/B1: 2.46336	Sterimol/B2: 2.95674	Sterimol/B3: 4.00604
Sterimol/B4: 7.78874	Sterimol/L: 20.1677

Surface and Volume Properties
Accessible surface: 678.876	Positive charged surface: 486.767	Negative charged surface: 186.975	Volume: 383
Hydrophobic surface: 589.301	Hydrophilic surface: 89.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01059961
CHEMDIV-ZINC06912712